Chemicals, plastics and rubber industries

Modified statistical treatment of kinetic energy in the Thomas-Fermi model

Article Abstract:

The Euler equation is modified, which is considered as less affected by nonlocal corrections in regards to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules. The results reveals that values for the total energy of atomic systems, obtained by coupling parameter integration of the densities given by the Euler equation, are about as accurate as given by the Thomas-Fermi-Weizsacker models, and the density is much more accurate.

On the equivalence of atomic and molecular pressure

Article Abstract:

An elaboration to determine the equivalence of the expressions for pressure in atomic and molecular coordinates is presented by taking into account the boundary conditions appropriate to the system of interest. The results reveal that for systems subject to closed boundaries, the difference between atomic and molecular pressure is obtained, which is shown to vanish in the thermodynamic limit.

Trotter-based simulation of quantum-classical dynamics

Article Abstract:

An algorithm based on a Trotter decomposition of the quantum-classical propagator is described for simulating the quantum-classical Liouville equation. This algorithm has reproduced the exact results for stronger nonadiabatic coupling and much longer times by using fewer trajectories than other schemes for simulating quantum-classical Liouville dynamics.